Enhancing macromolecule drug discovery with CDD

From a data perspective, macromolecules are difficult to manage due to their inherent complexity. To accelerate research, CDD Vault introduces a more efficient approach to registering macromolecules.

Simplified registration workflow
Researchers can now register individual molecules directly or upload bulk datasets using an easy-to-use interface. Whether working with linear or cyclic peptides, single-stranded RNA, or double-stranded DNA, sequences can be input using standard or custom codes. These sequences are automatically converted into structured molecular files, ensuring seamless integration with existing data. Metadata and experimental information are captured alongside molecular structures, making data management more comprehensive and efficient.

Intuitive structure editing
Building on CDD Vault’s strong chemistry and biology foundation, the new Structure Editor Macromolecule Mode enhances how DNA, RNA, and peptide sequences are composed, edited, and visualised. Researchers can view sequences as letter codes or as molecular components, making it easier to analyse their structures. A built-in RNA builder allows for precise customisation of nucleotides, including sugar, base, and phosphate modifications. Users can also browse a growing library of unnatural amino acids and effortlessly upload or draw sequences using intuitive tools like Ketcher. Additionally, the ability to toggle between monomeric and full atomistic views provides greater flexibility in understanding complex macromolecular architectures.

Enhanced visualisation
Understanding macromolecular structures is critical for effective drug development. With CDD Vault, researchers can now explore molecular structures with greater interactivity. By simply hovering over a monomer, they can reveal detailed chemical structures and attachment points. The software intelligently orients molecular previews, making it easier to analyse modifications and interactions at a glance. This dynamic visualisation ensures that scientists, even those unfamiliar with CDD Vault, can quickly grasp key structural insights.

A commitment to innovation
This release is part of CDD Vault’s ongoing commitment to improving the registration and analysis of modified bioconjugates. With continuous updates driven by expert user feedback, CDD Vault is poised to remain at the forefront of macromolecule drug discovery informatics. Researchers can now register, manage, and visualise complex biomolecular entities with ease, accelerating the path to groundbreaking therapeutics.

For further details, please visit www.collaborativedrug.com, or contact info@collaborativedrug.com.

The article from Mariana Vaschetto, PhD, Head of Operations EMEA, Collaborative Drug Discovery, was originally published in the Special in European Biotechnology Magazine Spring 2025.